[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone

C13H12FNO3S — CID 81105088

IUPAC[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2ccc(F)cc2s1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H12FNO3S/c14-8-2-1-7-3-12(19-11(7)4-8)13(18)15-5-9(16)10(17)6-15/h1-4,9-10,16-17H,5-6H2/t9-,10+
InChIKeyTYWXBMRKKYLCSK-AOOOYVTPSA-N
MW281.31 g/mol
LogP1.22
Rot. Bonds1

About [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone

[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone (PubChem CID 81105088) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
PubChem CID81105088
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2ccc(F)cc2s1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H12FNO3S/c14-8-2-1-7-3-12(19-11(7)4-8)13(18)15-5-9(16)10(17)6-15/h1-4,9-10,16-17H,5-6H2/t9-,10+
InChIKeyTYWXBMRKKYLCSK-AOOOYVTPSA-N
XLogP1.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone (CID 81105088) is [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone is O=C(c1cc2ccc(F)cc2s1)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
The InChIKey is TYWXBMRKKYLCSK-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H12FNO3S/c14-8-2-1-7-3-12(19-11(7)4-8)13(18)15-5-9(16)10(17)6-15/h1-4,9-10,16-17H,5-6H2/t9-,10+.
What are the key properties of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone has a molecular weight of 281.31 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 81105088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).